2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline

C27H19F4N7 — CID 157250191

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3c(F)cccc23)n[nH]1.c1ccc2ncncc2c1
InChIInChI=1S/C19H13F4N5.C8H6N2/c1-10-9-15(28-27-10)24-17-13-3-2-4-14(21)16(13)25-18(26-17)19(22,23)11-5-7-12(20)8-6-11;1-2-4-8-7(3-1)5-9-6-10-8/h2-9H,1H3,(H2,24,25,26,27,28);1-6H
InChIKeyAWGBLQBJSQWOFY-UHFFFAOYSA-N
MW517.49 g/mol
LogP6.45
Rot. Bonds4

About 2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline

2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline (PubChem CID 157250191) has the molecular formula C27H19F4N7 and a molecular weight of 517.49 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline.

Molecular Properties

Compound Name2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline
PubChem CID157250191
Molecular FormulaC27H19F4N7
Molecular Weight517.49 g/mol
Exact Mass517.16
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline
SMILESCc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3c(F)cccc23)n[nH]1.c1ccc2ncncc2c1
InChIInChI=1S/C19H13F4N5.C8H6N2/c1-10-9-15(28-27-10)24-17-13-3-2-4-14(21)16(13)25-18(26-17)19(22,23)11-5-7-12(20)8-6-11;1-2-4-8-7(3-1)5-9-6-10-8/h2-9H,1H3,(H2,24,25,26,27,28);1-6H
InChIKeyAWGBLQBJSQWOFY-UHFFFAOYSA-N
XLogP6.45
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.49
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-(6-(4-(1-Piperazinyl)phenyl)pyrazolo(1,5-a)pyrimidin-3-yl)quinoline
CID 25195294
N-(5-methyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
CID 6419766
N-1H-indazol-5-yl-2-(6-methylpyridin-2-yl)quinazolin-4-amine
CID 9998128
1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
Pyrazolo[1,5-b]pyridazine deriv. 89
CID 6539431
Pyrazolo[1,5-b]pyridazine deriv. 99
CID 6539441
Aminoquinazoline, 19
CID 24863072
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834
(1-Benzyl-1H-indazol-5-yl)-quinazolin-4-yl-amine
CID 44279444
6-(1H-pyrazolo[3,4-b]pyridin-5-yl)-4-pyridin-4-ylquinoline
CID 46174165
VU2957
CID 134191471

Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline (CID 157250191) is 2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline.
What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline is Cc1cc(Nc2nc(C(F)(F)c3ccc(F)cc3)nc3c(F)cccc23)n[nH]1.c1ccc2ncncc2c1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline?
The InChIKey is AWGBLQBJSQWOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F4N5.C8H6N2/c1-10-9-15(28-27-10)24-17-13-3-2-4-14(21)16(13)25-18(26-17)19(22,23)11-5-7-12(20)8-6-11;1-2-4-8-7(3-1)5-9-6-10-8/h2-9H,1H3,(H2,24,25,26,27,28);1-6H.
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline?
2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline has a molecular weight of 517.49 g/mol, XLogP of 6.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-8-fluoro-N-(5-methyl-1H-pyrazol-3-yl)quinazolin-4-amine;quinazoline is sourced from PubChem (CID 157250191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).